N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine

C14H14BrClFNS — CID 105399182

IUPACN-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
SMILESCCCNC(c1cccs1)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C14H14BrClFNS/c1-2-5-18-14(13-4-3-6-19-13)9-7-11(16)10(15)8-12(9)17/h3-4,6-8,14,18H,2,5H2,1H3
InChIKeyISFHMHYENFPPTK-UHFFFAOYSA-N
MW362.70 g/mol
LogP5.39
Rot. Bonds5

About N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine

N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine (PubChem CID 105399182) has the molecular formula C14H14BrClFNS and a molecular weight of 362.70 g/mol. Its IUPAC name is N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
PubChem CID105399182
Molecular FormulaC14H14BrClFNS
Molecular Weight362.70 g/mol
Exact Mass360.97
IUPAC NameN-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
SMILESCCCNC(c1cccs1)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C14H14BrClFNS/c1-2-5-18-14(13-4-3-6-19-13)9-7-11(16)10(15)8-12(9)17/h3-4,6-8,14,18H,2,5H2,1H3
InChIKeyISFHMHYENFPPTK-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.70
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 43495934
N-[(3-bromo-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 106645278
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine
CID 105399132
N-[(2,5-dibromothiophen-3-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43497839
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 105399130
N-[(4-bromophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 43494486
N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine
CID 107476439
N-[thiophen-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 64989890
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105399003
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 105399065
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 105399147
1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
CID 105399126

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine (CID 105399182) is N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine is CCCNC(c1cccs1)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine?
The InChIKey is ISFHMHYENFPPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFNS/c1-2-5-18-14(13-4-3-6-19-13)9-7-11(16)10(15)8-12(9)17/h3-4,6-8,14,18H,2,5H2,1H3.
What are the key properties of N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine?
N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine has a molecular weight of 362.70 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine is sourced from PubChem (CID 105399182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).